MMsINC Database Search


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MMsINC code: MMs01474904

Type: Neutral
Formula: C₁₇H₁₆ClNO₅

SMILES:

Clc1cc(C(OCC(=O)Nc2ccc(OC)cc2)=O)c(OC)cc1

InChI:

InChI=1/C17H16ClNO5/c1-22-13-6-4-12(5-7-13)19-16(20)10-24-17(21)14-9-11(18)3-8-15(14)23-2/h3-9H,10H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.872 kcal/mol

Physical Properties
Molecular Weight: 349.77 g/mol	logS: -4.59809	SlogP: 3.1527	Reactive groups: 0

Topological Properties
Globularity: 0.0119061	Sterimol/B1: 2.54317	Sterimol/B2: 3.24663	Sterimol/B3: 4.91482
Sterimol/B4: 5.80121	Sterimol/L: 19.2764

Surface and Volume Properties
Accessible surface: 609.717	Positive charged surface: 381.738	Negative charged surface: 227.978	Volume: 313.125
Hydrophobic surface: 515.466	Hydrophilic surface: 94.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.